常见制药材料的功能组的三电充电特性使用密度功能理论计算
James R Middleton1, Mojtaba Ghadiri1, Andrew J Scott1
1School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, UK.
Pharmaceutics
|March 28, 2024
概括
密度功能的理论揭示了纳米级的充电转移机制,在帕拉西托马尔粉. 了解功能组对 triboelectrification 的贡献是制药粉末加工安全性和配方稳定性的关键.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 制药工程 制药工程
背景情况:
- 三电电化在粉末加工中是一个鲜为人知的现象,特别是在制药粉末中.
- 粒子充电可以导致诸如薄膜,聚合和静电放电危险等问题.
- 对环境和物质条件的高度敏感性使实验比较变得复杂.
研究的目的:
- 通过密度函数理论 (DFT) 来研究降醇中的纳米级电荷转移机制.
- 了解功能组和环境/材料特性如何影响 triboelectrification.
- 探索在分子-基质界面上的充电贡献.
主要方法:
- 利用密度函数理论 (DFT) 来研究类醇的功能组.
- 分析了分子-基板接口,以了解电子特性和电荷转移.
- 检查了希尔施菲尔德电荷,电荷密度差异,状态密度和边界轨道 (HOMO/LUMO).
主要成果:
- DFT计算显示,从甲醇分子到基质的电荷转移显著.
- 在捐赠/提取功能组周围观察到的电子密度丰富/耗尽.
- 降醇的状态密度在接近表面时发生变化,在接触时带隙关闭.
- 希尔什菲尔德的电荷分析表明电荷再分配不对称,揭示了不同的原子充电倾向.
结论:
- DFT提供了对制药粉末纳米级充电机制的见解.
- 功能组特征显著影响 triboelectrification 行为.
- 了解这些纳米级相互作用对于控制粉末特性和确保制药加工中的安全至关重要.
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